ethyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: ethyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridin-3-yl)carbonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(4-chlorophenyl)-2-[4-[[2-(methylthio)-3-pyridinyl]-oxomethyl]-1-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(4-chlorophenyl)-2-[4-[2-(methylthio)nicotinoyl]piperazin-1-ium-1-yl]acetic acid ethyl ester Formula: C21H25ClN3O3S+ MolecularWeight: 434.9595

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)C3=C(N=CC=C3)SC

Isomeric SMILES

CCOC(=O)[C@@H](C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)C3=C(N=CC=C3)SC

InChI

InChI=1S/C21H24ClN3O3S/c1-3-28-21(27)18(15-6-8-16(22)9-7-15)24-11-13-25(14-12-24)20(26)17-5-4-10-23-19(17)29-2/h4-10,18H,3,11-14H2,1-2H3/p+1/t18-/m1/s1